ACCESSION: MSBNK-Eawag-EA025410
RECORD_TITLE: Dimethenamid-P; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 254
CH$NAME: Dimethenamid-P
CH$NAME: 2-chloranyl-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H18ClNO2S
CH$EXACT_MASS: 275.0741
CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
CH$LINK: CAS
87674-68-8
CH$LINK: PUBCHEM
CID:91744
CH$LINK: INCHIKEY
JLYFCTQDENRSOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82842
CH$LINK: COMPTOX
DTXSID4032376
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 276.0826
MS$FOCUSED_ION: PRECURSOR_M/Z 276.082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0006-0490000000-aa75c96e57fa4b91b647
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0648 C4H9O+ 1 73.0648 -0.02
76.9788 C2H2ClO+ 1 76.9789 -0.76
93.0698 C7H9+ 1 93.0699 -0.82
111.0262 C6H7S+ 1 111.0263 -0.52
113.042 C6H9S+ 1 113.0419 0.29
116.026 C5H7ClN+ 2 116.0262 -1.32
125.0418 C7H9S+ 1 125.0419 -1.1
126.0371 C6H8NS+ 1 126.0372 -0.45
127.0213 C6H7OS+ 2 127.0212 0.69
128.0528 C6H10NS+ 1 128.0528 -0.37
129.0367 C6H9OS+ 2 129.0369 -0.95
134.0962 C9H12N+ 1 134.0964 -1.76
135.1045 C9H13N+ 1 135.1043 1.55
138.0371 C7H8NS+ 1 138.0372 -0.92
140.053 C7H10NS+ 1 140.0528 1.31
150.0373 C8H8NS+ 1 150.0372 0.82
151.0576 C9H11S+ 1 151.0576 0.08
152.0162 C7H6NOS+ 1 152.0165 -1.98
152.0529 C8H10NS+ 1 152.0528 0.09
153.0241 C7H7NOS+ 1 153.0243 -1.09
154.068 C8H12NS+ 1 154.0685 -3.03
166.0322 C8H8NOS+ 1 166.0321 0.29
166.0685 C9H12NS+ 1 166.0685 -0.28
167.0763 C9H13NS+ 1 167.0763 -0.01
168.0842 C9H14NS+ 1 168.0841 0.26
186.0138 C8H9ClNS+ 2 186.0139 -0.24
202.0089 C8H9ClNOS+ 2 202.0088 0.7
203.0164 C8H10ClNOS+ 2 203.0166 -0.81
204.0243 C8H11ClNOS+ 2 204.0244 -0.44
244.0558 C11H15ClNOS+ 1 244.0557 0.17
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
73.0648 142076.4 20
76.9788 9806.1 1
93.0698 8965.1 1
111.0262 181097.4 25
113.042 10252.9 1
116.026 7589.9 1
125.0418 19454 2
126.0371 43467.2 6
127.0213 12507.5 1
128.0528 33362.7 4
129.0367 19285.8 2
134.0962 13269.8 1
135.1045 17381.5 2
138.0371 26407.5 3
140.053 15125.7 2
150.0373 29344.9 4
151.0576 94782.2 13
152.0162 23091.8 3
152.0529 34332.1 4
153.0241 34760.5 4
154.068 11990.3 1
166.0322 28721.1 4
166.0685 50608.6 7
167.0763 165357.6 23
168.0842 2749157.7 391
186.0138 140721.5 20
202.0089 33865.8 4
203.0164 115163.8 16
204.0243 86253.6 12
244.0558 7012804.7 999
//
